/* ***** BEGIN LICENSE BLOCK *****
   Version: Apache 2.0/GPL 3.0/LGPL 3.0

   CCT - Computational Chemistry Tools
   JMolEditor - Java Molecules Editor

   Copyright 2008 Dr. Vladislav Vasilyev

   Licensed under the Apache License, Version 2.0 (the "License");
   you may not use this file except in compliance with the License.
   You may obtain a copy of the License at

       http://www.apache.org/licenses/LICENSE-2.0

   Unless required by applicable law or agreed to in writing, software
   distributed under the License is distributed on an "AS IS" BASIS,
   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
   See the License for the specific language governing permissions and
   limitations under the License.

   Contributor(s):
     Dr. Vladislav Vasilyev <vvv900@gmail.com>       (original author)

  Alternatively, the contents of this file may be used under the terms of
  either the GNU General Public License Version 2 or later (the "GPL"), or
  the GNU Lesser General Public License Version 2.1 or later (the "LGPL"),
  in which case the provisions of the GPL or the LGPL are applicable instead
  of those above. If you wish to allow use of your version of this file only
  under the terms of either the GPL or the LGPL, and not to allow others to
  use your version of this file under the terms of the Apache 2.0, indicate your
  decision by deleting the provisions above and replace them with the notice
  and other provisions required by the GPL or the LGPL. If you do not delete
  the provisions above, a recipient may use your version of this file under
  the terms of any one of the Apache 2.0, the GPL or the LGPL.

 ***** END LICENSE BLOCK *****/

package cct.modelling;

/**
 *
 * <p>Title: ChemicalElements</p>
 *
 * <p>Description: </p>
 *
 * <p>Copyright: Copyright (c) 2006</p>
 *
 * <p>Company: ANU</p>
 *
 * @author Dr. V. Vasilyev
 * @version 1.0
 */
public class ChemicalElements {
  static final int numberOfElements = 110;
  static final String elementSymbol[] = new String[numberOfElements];
  static final String elementName[] = new String[numberOfElements];
  static final float covalentRadii[] = new float[numberOfElements];
  static final float atomicWeight[] = new float[numberOfElements];
  static final float vanderwaalsRadii[] = new float[numberOfElements];
  static final float uffVDWRadii[] = new float[numberOfElements];
  static final float uffD[] = new float[numberOfElements];

  protected ChemicalElements() {
  }

  static {
    elementSymbol[0] = "Du";
    elementSymbol[1] = "H";
    elementSymbol[2] = "He";
    elementSymbol[3] = "Li";
    elementSymbol[4] = "Be";
    elementSymbol[5] = "B";
    elementSymbol[6] = "C";
    elementSymbol[7] = "N";
    elementSymbol[8] = "O";
    elementSymbol[9] = "F";
    elementSymbol[10] = "Ne";
    elementSymbol[11] = "Na";
    elementSymbol[12] = "Mg";
    elementSymbol[13] = "Al";
    elementSymbol[14] = "Si";
    elementSymbol[15] = "P";
    elementSymbol[16] = "S";
    elementSymbol[17] = "Cl";
    elementSymbol[18] = "Ar";
    elementSymbol[19] = "K";
    elementSymbol[20] = "Ca";
    elementSymbol[21] = "Sc";
    elementSymbol[22] = "Ti";
    elementSymbol[23] = "V";
    elementSymbol[24] = "Cr";
    elementSymbol[25] = "Mn";
    elementSymbol[26] = "Fe";
    elementSymbol[27] = "Co";
    elementSymbol[28] = "Ni";
    elementSymbol[29] = "Cu";
    elementSymbol[30] = "Zn";
    elementSymbol[31] = "Ga";
    elementSymbol[32] = "Ge";
    elementSymbol[33] = "As";
    elementSymbol[34] = "Se";
    elementSymbol[35] = "Br";
    elementSymbol[36] = "Kr";
    elementSymbol[37] = "Rb";
    elementSymbol[38] = "Sr";
    elementSymbol[39] = "Y";
    elementSymbol[40] = "Zr";
    elementSymbol[41] = "Nb";
    elementSymbol[42] = "Mo";
    elementSymbol[43] = "Tc";
    elementSymbol[44] = "Ru";
    elementSymbol[45] = "Rh";
    elementSymbol[46] = "Pd";
    elementSymbol[47] = "Ag";
    elementSymbol[48] = "Cd";
    elementSymbol[49] = "In";
    elementSymbol[50] = "Sn";
    elementSymbol[51] = "Sb";
    elementSymbol[52] = "Te";
    elementSymbol[53] = "I";
    elementSymbol[54] = "Xe";
    elementSymbol[55] = "Cs";
    elementSymbol[56] = "Ba";
    elementSymbol[57] = "La";
    elementSymbol[58] = "Ce";
    elementSymbol[59] = "Pr";
    elementSymbol[60] = "Nd";
    elementSymbol[61] = "Pm";
    elementSymbol[62] = "Sm";
    elementSymbol[63] = "Eu";
    elementSymbol[64] = "Gd";
    elementSymbol[65] = "Tb";
    elementSymbol[66] = "Dy";
    elementSymbol[67] = "Ho";
    elementSymbol[68] = "Er";
    elementSymbol[69] = "Tm";
    elementSymbol[70] = "Yb";
    elementSymbol[71] = "Lu";
    elementSymbol[72] = "Hf";
    elementSymbol[73] = "Ta";
    elementSymbol[74] = "W";
    elementSymbol[75] = "Re";
    elementSymbol[76] = "Os";
    elementSymbol[77] = "Ir";
    elementSymbol[78] = "Pt";
    elementSymbol[79] = "Au";
    elementSymbol[80] = "Hg";
    elementSymbol[81] = "Tl";
    elementSymbol[82] = "Pb";
    elementSymbol[83] = "Bi";
    elementSymbol[84] = "Po";
    elementSymbol[85] = "At";
    elementSymbol[86] = "Rn";
    elementSymbol[87] = "Fr";
    elementSymbol[88] = "Ra";
    elementSymbol[89] = "Ac";
    elementSymbol[90] = "Th";
    elementSymbol[91] = "Pa";
    elementSymbol[92] = "U";
    elementSymbol[93] = "Np";
    elementSymbol[94] = "Pu";
    elementSymbol[95] = "Am";
    elementSymbol[96] = "Cm";
    elementSymbol[97] = "Bk";
    elementSymbol[98] = "Cf";
    elementSymbol[99] = "Es";
    elementSymbol[100] = "Fm";
    elementSymbol[101] = "Md";
    elementSymbol[102] = "No";
    elementSymbol[103] = "Lr";
    elementSymbol[104] = "Rf";
    elementSymbol[105] = "Db";
    elementSymbol[106] = "Sg";
    elementSymbol[107] = "Bh";
    elementSymbol[108] = "Hn";
    elementSymbol[109] = "Mt";

    elementName[0] = "Dummy";
    elementName[1] = "Hydrogen";
    elementName[2] = "Helium";
    elementName[3] = "Lithium";
    elementName[4] = "Beryllium";
    elementName[5] = "Boron";
    elementName[6] = "Carbon";
    elementName[7] = "Nitrogen";
    elementName[8] = "Oxygen";
    elementName[9] = "Fluorine";
    elementName[10] = "Neon";
    elementName[11] = "Sodium";
    elementName[12] = "Magnesium";
    elementName[13] = "Aluminum";
    elementName[14] = "Silicon";
    elementName[15] = "Phosphorus";
    elementName[16] = "Sulfur";
    elementName[17] = "Chlorine";
    elementName[18] = "Argon";
    elementName[19] = "Potassium";
    elementName[20] = "Calcium";
    elementName[21] = "Scandium";
    elementName[22] = "Titanium";
    elementName[23] = "Vanadium";
    elementName[24] = "Chromium";
    elementName[25] = "Manganese";
    elementName[26] = "Iron";
    elementName[27] = "Cobalt";
    elementName[28] = "Nickel";
    elementName[29] = "Copper";
    elementName[30] = "Zinc";
    elementName[31] = "Gallium";
    elementName[32] = "Germanium";
    elementName[33] = "Arsenic";
    elementName[34] = "Selenium";
    elementName[35] = "Bromine";
    elementName[36] = "Krypton";
    elementName[37] = "Rubidium";
    elementName[38] = "Strontium";
    elementName[39] = "Yttrium";
    elementName[40] = "Zirconium";
    elementName[41] = "Niobium";
    elementName[42] = "Molybdenum";
    elementName[43] = "Technetium";
    elementName[44] = "Ruthenium";
    elementName[45] = "Rhodium";
    elementName[46] = "Palladium";
    elementName[47] = "Silver";
    elementName[48] = "Cadmium";
    elementName[49] = "Indium";
    elementName[50] = "Tin";
    elementName[51] = "Antimony";
    elementName[52] = "Tellurium";
    elementName[53] = "Iodine";
    elementName[54] = "Xenon";
    elementName[55] = "Cesium";
    elementName[56] = "Barium";
    elementName[57] = "Lanthanum";
    elementName[58] = "Cerium";
    elementName[59] = "Praseodymium";
    elementName[60] = "Neodymium";
    elementName[61] = "Promethium";
    elementName[62] = "Samarium";
    elementName[63] = "Europium";
    elementName[64] = "Gadolinium";
    elementName[65] = "Terbium";
    elementName[66] = "Dysprosium";
    elementName[67] = "Holmium";
    elementName[68] = "Erbium";
    elementName[69] = "Thulium";
    elementName[70] = "Ytterbium";
    elementName[71] = "Lutetium";
    elementName[72] = "Hafnium";
    elementName[73] = "Tantalum";
    elementName[74] = "Tungsten";
    elementName[75] = "Rhenium";
    elementName[76] = "Osmium";
    elementName[77] = "Iridium";
    elementName[78] = "Platinum";
    elementName[79] = "Gold";
    elementName[80] = "Mercury";
    elementName[81] = "Thallium";
    elementName[82] = "Lead";
    elementName[83] = "Bismuth";
    elementName[84] = "Polonium";
    elementName[85] = "Astatine";
    elementName[86] = "Radon";
    elementName[87] = "Francium";
    elementName[88] = "Radium";
    elementName[89] = "Actinium";
    elementName[90] = "Thorium";
    elementName[91] = "Protactinium";
    elementName[92] = "Uranium";
    elementName[93] = "Neptunium";
    elementName[94] = "Plutonium";
    elementName[95] = "Americium";
    elementName[96] = "Curium";
    elementName[97] = "Berkelium";
    elementName[98] = "Californium";
    elementName[99] = "Einsteinium";
    elementName[100] = "Fermium";
    elementName[101] = "Mendelevium";
    elementName[102] = "Nobelium";
    elementName[103] = "Lawrencium";
    elementName[104] = "Rutherfordium";
    elementName[105] = "Dubnium";
    elementName[106] = "Seaborgium";
    elementName[107] = "Bohrium";
    elementName[108] = "Hahnium";
    elementName[109] = "Meitnerium";

    covalentRadii[0] = 0.0f;
    covalentRadii[1] = 0.55f; // H
    covalentRadii[2] = 1.00f; // He
    covalentRadii[3] = 1.56f; // Li
    covalentRadii[4] = 1.13f; // Be
    covalentRadii[5] = 0.95f; // B
    covalentRadii[6] = 0.86f; // C
    covalentRadii[7] = 0.80f; // N
    covalentRadii[8] = 0.66f; // O
    covalentRadii[9] = 0.64f; // F
    covalentRadii[10] = 1.00f; // Ne
    covalentRadii[11] = 1.91f; // Na
    covalentRadii[12] = 1.60f; // Mg - Original value 1.6
    covalentRadii[13] = 1.43f; // Al
    covalentRadii[14] = 1.34f; // Si
    covalentRadii[15] = 1.30f; // P
    covalentRadii[16] = 1.3f; // S - original: 1.04f
    covalentRadii[17] = 1.62f; // Cl
    covalentRadii[18] = 1.00f; // Ar
    covalentRadii[19] = 1.9f; // K - Original value 2.34
    covalentRadii[20] = 1.97f; // Ca
    covalentRadii[21] = 1.64f; // Sc
    covalentRadii[22] = 1.45f; // Ti
    covalentRadii[23] = 1.35f; // V
    covalentRadii[24] = 1.27f; // Cr
    covalentRadii[25] = 1.32f; // Mn
    covalentRadii[26] = 1.27f; // Fe - original value 1.27f
    covalentRadii[27] = 1.26f; // Co
    covalentRadii[28] = 1.24f; // Ni
    covalentRadii[29] = 1.28f; // Cu
    covalentRadii[30] = 1.39f; // Zn
    covalentRadii[31] = 1.40f; // Ga
    covalentRadii[32] = 1.40f; // Ge
    covalentRadii[33] = 1.50f; // As
    covalentRadii[34] = 1.60f; // Se
    covalentRadii[35] = 1.11f; // Br
    covalentRadii[36] = 2.34f; // Kr
    covalentRadii[37] = 2.50f; // Rb
    covalentRadii[38] = 2.15f; // Sr
    covalentRadii[39] = 1.80f; // Y
    covalentRadii[40] = 1.60f; // Zr
    covalentRadii[41] = 1.48f; // Nb
    covalentRadii[42] = 1.40f; // Mo
    covalentRadii[43] = 1.35f; // Tc
    covalentRadii[44] = 1.32f; // Ru
    covalentRadii[45] = 1.34f; // Rh
    covalentRadii[46] = 1.37f; // Pd
    covalentRadii[47] = 1.44f; // Ag
    covalentRadii[48] = 1.57f; // Cd
    covalentRadii[49] = 1.66f; // In
    covalentRadii[50] = 1.58f; // Sn
    covalentRadii[51] = 1.60f; // Sb
    covalentRadii[52] = 1.70f; // Te
    covalentRadii[53] = 1.95f; // I
    covalentRadii[54] = 0.00f; // Xe
    covalentRadii[55] = 2.71f; // Cs
    covalentRadii[56] = 2.24f; // Ba
    covalentRadii[57] = 1.87f; // La
    covalentRadii[58] = 1.82f; // Ce
    covalentRadii[59] = 1.83f; // Pr
    covalentRadii[60] = 1.82f; // Nd
    covalentRadii[61] = 0.00f; // Pm
    covalentRadii[62] = 1.80f; // Sm
    covalentRadii[63] = 2.04f; // Eu
    covalentRadii[64] = 1.80f; // Gd
    covalentRadii[65] = 1.78f; // Tb
    covalentRadii[66] = 1.77f; // Dy
    covalentRadii[67] = 1.77f; // Ho
    covalentRadii[68] = 1.76f; // Er
    covalentRadii[69] = 1.75f; // Tm
    covalentRadii[70] = 1.94f; // Yb
    covalentRadii[71] = 1.73f; // Lu
    covalentRadii[72] = 1.59f; // Hf
    covalentRadii[73] = 1.48f; // Ta
    covalentRadii[74] = 1.41f; // W
    covalentRadii[75] = 1.46f; // Re
    covalentRadii[76] = 1.34f; // Os
    covalentRadii[77] = 1.36f; // Ir
    covalentRadii[78] = 1.39f; // Pt
    covalentRadii[79] = 1.44f; // Au
    covalentRadii[80] = 1.62f; // Hg
    covalentRadii[81] = 1.73f; // Tl
    covalentRadii[82] = 1.75f; // Pb
    covalentRadii[83] = 1.70f; // Bi
    covalentRadii[84] = 1.70f; // Po
    covalentRadii[85] = 0.00f; // At
    covalentRadii[86] = 0.00f; // Rn
    covalentRadii[87] = 0.00f; // Fr
    covalentRadii[88] = 0.00f; // Ra
    covalentRadii[89] = 1.88f; // Ac
    covalentRadii[90] = 1.80f; // Th
    covalentRadii[91] = 1.61f; // Pa
    covalentRadii[92] = 1.55f; // U
    covalentRadii[93] = 1.58f; // Np
    covalentRadii[94] = 1.64f; // Pu
    covalentRadii[95] = 1.73f; // Am
    covalentRadii[96] = 0.00f; // Cm
    covalentRadii[97] = 0.00f; // Bk
    covalentRadii[98] = 0.00f; // Cf
    covalentRadii[99] = 0.00f; // Es
    covalentRadii[100] = 0.00f; // Fm
    covalentRadii[101] = 0.00f; // Md
    covalentRadii[102] = 0.00f; // No
    covalentRadii[103] = 0.00f; // Lr
    covalentRadii[104] = 0.00f; // Db
    covalentRadii[105] = 0.00f; // Jl
    covalentRadii[106] = 0.00f; // Rf
    covalentRadii[107] = 0.00f; // Bh
    covalentRadii[108] = 0.00f; // Hn
    covalentRadii[109] = 0.00f; // Mt

    // --- Taken from Bondi, J.Phys.Chem., 68, 441, 1964. Other elements are assigned van der Waals radii of 2.0A.
    vanderwaalsRadii[0] = 0.0f;
    vanderwaalsRadii[1] = 1.2f; // H
    vanderwaalsRadii[2] = 1.4f; // He
    vanderwaalsRadii[3] = 1.82f; // Li
    vanderwaalsRadii[4] = 2.f; // Be
    vanderwaalsRadii[5] = 2.f; // B
    vanderwaalsRadii[6] = 1.7f; // C
    vanderwaalsRadii[7] = 1.55f; // N
    vanderwaalsRadii[8] = 1.52f; // O
    vanderwaalsRadii[9] = 1.47f; // F
    vanderwaalsRadii[10] = 1.54f; // Ne
    vanderwaalsRadii[11] = 2.27f; // Na
    vanderwaalsRadii[12] = 1.73f; // Mg
    vanderwaalsRadii[13] = 2.f; // Al
    vanderwaalsRadii[14] = 2.1f; // Si
    vanderwaalsRadii[15] = 1.8f; // P
    vanderwaalsRadii[16] = 1.8f; // S
    vanderwaalsRadii[17] = 1.75f; // Cl
    vanderwaalsRadii[18] = 1.88f; // Ar
    vanderwaalsRadii[19] = 2.75f; // K
    vanderwaalsRadii[20] = 2.f; // Ca
    vanderwaalsRadii[21] = 2.f; // Sc
    vanderwaalsRadii[22] = 2.f; // Ti
    vanderwaalsRadii[23] = 2.f; // V
    vanderwaalsRadii[24] = 2.f; // Cr
    vanderwaalsRadii[25] = 2.f; // Mn
    vanderwaalsRadii[26] = 2.f; // Fe
    vanderwaalsRadii[27] = 2.f; // Co
    vanderwaalsRadii[28] = 1.63f; // Ni
    vanderwaalsRadii[29] = 1.40f; // Cu
    vanderwaalsRadii[30] = 1.49f; // Zn
    vanderwaalsRadii[31] = 1.87f; // Ga
    vanderwaalsRadii[32] = 2.f; // Ge
    vanderwaalsRadii[33] = 1.85f; // As
    vanderwaalsRadii[34] = 1.9f; // Se
    vanderwaalsRadii[35] = 1.85f; // Br
    vanderwaalsRadii[36] = 2.02f; // Kr
    vanderwaalsRadii[37] = 2.f; // Rb
    vanderwaalsRadii[38] = 2.f; // Sr
    vanderwaalsRadii[39] = 2.f; // Y
    vanderwaalsRadii[40] = 2.f; // Zr
    vanderwaalsRadii[41] = 2.f; // Nb
    vanderwaalsRadii[42] = 2.0f; // Mo
    vanderwaalsRadii[43] = 2.f; // Tc
    vanderwaalsRadii[44] = 2.f; // Ru
    vanderwaalsRadii[45] = 2.f; // Rh
    vanderwaalsRadii[46] = 1.63f; // Pd
    vanderwaalsRadii[47] = 1.72f; // Ag
    vanderwaalsRadii[48] = 1.58f; // Cd
    vanderwaalsRadii[49] = 1.93f; // In
    vanderwaalsRadii[50] = 2.17f; // Sn
    vanderwaalsRadii[51] = 2.f; // Sb
    vanderwaalsRadii[52] = 2.06f; // Te
    vanderwaalsRadii[53] = 1.98f; // I
    vanderwaalsRadii[54] = 2.16f; // Xe
    vanderwaalsRadii[55] = 2.f; // Cs
    vanderwaalsRadii[56] = 2.f; // Ba
    vanderwaalsRadii[57] = 2.f; // La
    vanderwaalsRadii[58] = 2.f; // Ce
    vanderwaalsRadii[59] = 2.f; // Pr
    vanderwaalsRadii[60] = 2.f; // Nd
    vanderwaalsRadii[61] = 2.00f; // Pm
    vanderwaalsRadii[62] = 2.0f; // Sm
    vanderwaalsRadii[63] = 2.f; // Eu
    vanderwaalsRadii[64] = 2.0f; // Gd
    vanderwaalsRadii[65] = 2.f; // Tb
    vanderwaalsRadii[66] = 2.f; // Dy
    vanderwaalsRadii[67] = 2.f; // Ho
    vanderwaalsRadii[68] = 2.f; // Er
    vanderwaalsRadii[69] = 2.f; // Tm
    vanderwaalsRadii[70] = 2.f; // Yb
    vanderwaalsRadii[71] = 2.f; // Lu
    vanderwaalsRadii[72] = 2.f; // Hf
    vanderwaalsRadii[73] = 2.f; // Ta
    vanderwaalsRadii[74] = 2.f; // W
    vanderwaalsRadii[75] = 2.f; // Re
    vanderwaalsRadii[76] = 2.f; // Os
    vanderwaalsRadii[77] = 2.f; // Ir
    vanderwaalsRadii[78] = 1.72f; // Pt
    vanderwaalsRadii[79] = 1.66f; // Au
    vanderwaalsRadii[80] = 1.55f; // Hg
    vanderwaalsRadii[81] = 1.96f; // Tl
    vanderwaalsRadii[82] = 2.02f; // Pb
    vanderwaalsRadii[83] = 2.0f; // Bi
    vanderwaalsRadii[84] = 2.0f; // Po
    vanderwaalsRadii[85] = 2.00f; // At
    vanderwaalsRadii[86] = 2.00f; // Rn
    vanderwaalsRadii[87] = 2.00f; // Fr
    vanderwaalsRadii[88] = 2.00f; // Ra
    vanderwaalsRadii[89] = 2.f; // Ac
    vanderwaalsRadii[90] = 2.0f; // Th
    vanderwaalsRadii[91] = 2.f; // Pa
    vanderwaalsRadii[92] = 1.86f; // U
    vanderwaalsRadii[93] = 2.f; // Np
    vanderwaalsRadii[94] = 2.f; // Pu
    vanderwaalsRadii[95] = 2.f; // Am
    vanderwaalsRadii[96] = 2.00f; // Cm
    vanderwaalsRadii[97] = 2.00f; // Bk
    vanderwaalsRadii[98] = 2.00f; // Cf
    vanderwaalsRadii[99] = 2.00f; // Es
    vanderwaalsRadii[100] = 2.00f; // Fm
    vanderwaalsRadii[101] = 2.00f; // Md
    vanderwaalsRadii[102] = 2.00f; // No
    vanderwaalsRadii[103] = 2.00f; // Lr
    vanderwaalsRadii[104] = 2.00f; // Db
    vanderwaalsRadii[105] = 2.00f; // Jl
    vanderwaalsRadii[106] = 2.00f; // Rf
    vanderwaalsRadii[107] = 2.00f; // Bh
    vanderwaalsRadii[108] = 2.00f; // Hn
    vanderwaalsRadii[109] = 2.00f; // Mt

    atomicWeight[0] = 0.0f;
    atomicWeight[1] = 1.00079f; // H
    atomicWeight[2] = 4.00260f; // He
    atomicWeight[3] = 6.94f; // Li
    atomicWeight[4] = 9.01218f; // Be
    atomicWeight[5] = 10.81f; // B
    atomicWeight[6] = 12.011f; // C
    atomicWeight[7] = 14.0067f; // N
    atomicWeight[8] = 15.9994f; // O
    atomicWeight[9] = 18.998403f; // F
    atomicWeight[10] = 20.179f; // Ne
    atomicWeight[11] = 22.98977f; // Na
    atomicWeight[12] = 24.305f; // Mg
    atomicWeight[13] = 26.98154f; // Al
    atomicWeight[14] = 28.0855f; // Si
    atomicWeight[15] = 30.97376f; // P
    atomicWeight[16] = 32.06f; // S
    atomicWeight[17] = 35.453f; // Cl
    atomicWeight[18] = 39.948f; // Ar
    atomicWeight[19] = 39.0983f; // K
    atomicWeight[20] = 40.08f; // Ca
    atomicWeight[21] = 44.9559f; // Sc
    atomicWeight[22] = 47.90f; // Ti
    atomicWeight[23] = 50.9415f; // V
    atomicWeight[24] = 51.996f; // Cr
    atomicWeight[25] = 54.9380f; // Mn
    atomicWeight[26] = 55.847f; // Fe
    atomicWeight[27] = 58.9332f; // Co
    atomicWeight[28] = 58.71f; // Ni
    atomicWeight[29] = 63.546f; // Cu
    atomicWeight[30] = 65.38f; // Zn
    atomicWeight[31] = 65.735f; // Ga
    atomicWeight[32] = 72.59f; // Ge
    atomicWeight[33] = 74.9216f; // As
    atomicWeight[34] = 78.96f; // Se
    atomicWeight[35] = 79.904f; // Br
    atomicWeight[36] = 83.80f; // Kr
    atomicWeight[37] = 85.467f; // Rb
    atomicWeight[38] = 87.62f; // Sr
    atomicWeight[39] = 88.9059f; // Y
    atomicWeight[40] = 91.22f; // Zr
    atomicWeight[41] = 92.9064f; // Nb
    atomicWeight[42] = 95.94f; // Mo
    atomicWeight[43] = 98.9062f; // Tc
    atomicWeight[44] = 101.07f; // Ru
    atomicWeight[45] = 102.9055f; // Rh
    atomicWeight[46] = 106.4f; // Pd
    atomicWeight[47] = 107.868f; // Ag
    atomicWeight[48] = 112.41f; // Cd
    atomicWeight[49] = 114.82f; // In
    atomicWeight[50] = 118.69f; // Sn
    atomicWeight[51] = 121.75f; // Sb
    atomicWeight[52] = 127.60f; // Te
    atomicWeight[53] = 126.9045f; // I
    atomicWeight[54] = 131.30f; // Xe
    atomicWeight[55] = 132.9054f; // Cs
    atomicWeight[56] = 137.33f; // Ba
    atomicWeight[57] = 138.9055f; // La
    atomicWeight[58] = 140.12f; // Ce
    atomicWeight[59] = 140.9077f; // Pr
    atomicWeight[60] = 144.24f; // Nd
    atomicWeight[61] = 145.00f; // Pm
    atomicWeight[62] = 150.4f; // Sm
    atomicWeight[63] = 151.96f; // Eu
    atomicWeight[64] = 157.25f; // Gd
    atomicWeight[65] = 158.9254f; // Tb
    atomicWeight[66] = 162.50f; // Dy
    atomicWeight[67] = 164.9304f; // Ho
    atomicWeight[68] = 167.26f; // Er
    atomicWeight[69] = 168.9342f; // Tm
    atomicWeight[70] = 173.04f; // Yb
    atomicWeight[71] = 174.967f; // Lu
    atomicWeight[72] = 178.49f; // Hf
    atomicWeight[73] = 180.9479f; // Ta
    atomicWeight[74] = 183.85f; // W
    atomicWeight[75] = 186.207f; // Re
    atomicWeight[76] = 190.2f; // Os
    atomicWeight[77] = 192.22f; // Ir
    atomicWeight[78] = 195.09f; // Pt
    atomicWeight[79] = 196.9665f; // Au
    atomicWeight[80] = 200.59f; // Hg
    atomicWeight[81] = 204.37f; // Tl
    atomicWeight[82] = 207.2f; // Pb
    atomicWeight[83] = 208.9804f; // Bi
    atomicWeight[84] = 209.0f; // Po
    atomicWeight[85] = 210.0f; // At
    atomicWeight[86] = 222.0f; // Rn
    atomicWeight[87] = 223.0f; // Fr
    atomicWeight[88] = 226.0254f; // Ra
    atomicWeight[89] = 227.0f; // Ac
    atomicWeight[90] = 232.0381f; // Th
    atomicWeight[91] = 231.0359f; // Pa
    atomicWeight[92] = 238.029f; // U
    atomicWeight[93] = 237.0482f; // Np
    atomicWeight[94] = 244.0f; // Pu
    atomicWeight[95] = 243.0f; // Am
    atomicWeight[96] = 247.0f; // Cm
    atomicWeight[97] = 247.0f; // Bk
    atomicWeight[98] = 251.0f; // Cf
    atomicWeight[99] = 254.0f; // Es
    atomicWeight[100] = 257.0f; // Fm
    atomicWeight[101] = 258.0f; // Md
    atomicWeight[102] = 259.0f; // No
    atomicWeight[103] = 260.0f; // Lr
    atomicWeight[104] = 260.0f; // Db
    atomicWeight[105] = 260.0f; // Jl
    atomicWeight[106] = 266f; // Rf
    atomicWeight[107] = 261f; // Bh
    atomicWeight[108] = 264f; // Hn
    atomicWeight[109] = 266f; // Mt

    // --- Taken from JACS, 114(1992), 10026
    uffVDWRadii[0] = 0.0f;
    uffVDWRadii[1] = 2.886f; // H
    uffVDWRadii[2] = 2.362f; // He
    uffVDWRadii[3] = 2.454f; // Li
    uffVDWRadii[4] = 2.745f; // Be
    uffVDWRadii[5] = 4.083f; // B
    uffVDWRadii[6] = 3.851f; // C
    uffVDWRadii[7] = 3.66f; // N
    uffVDWRadii[8] = 3.5f; // O
    uffVDWRadii[9] = 3.364f; // F
    uffVDWRadii[10] = 3.243f; // Ne
    uffVDWRadii[11] = 2.983f; // Na
    uffVDWRadii[12] = 3.021f; // Mg
    uffVDWRadii[13] = 4.499f; // Al
    uffVDWRadii[14] = 4.295f; // Si
    uffVDWRadii[15] = 4.147f; // P
    uffVDWRadii[16] = 4.035f; // S
    uffVDWRadii[17] = 3.947f; // Cl
    uffVDWRadii[18] = 3.868f; // Ar
    uffVDWRadii[19] = 3.812f; // K
    uffVDWRadii[20] = 3.399f; // Ca
    uffVDWRadii[21] = 3.295f; // Sc
    uffVDWRadii[22] = 3.175f; // Ti
    uffVDWRadii[23] = 3.144f; // V
    uffVDWRadii[24] = 3.023f; // Cr
    uffVDWRadii[25] = 2.961f; // Mn
    uffVDWRadii[26] = 2.912f; // Fe
    uffVDWRadii[27] = 2.872f; // Co
    uffVDWRadii[28] = 2.834f; // Ni
    uffVDWRadii[29] = 3.495f; // Cu
    uffVDWRadii[30] = 2.763f; // Zn
    uffVDWRadii[31] = 4.383f; // Ga
    uffVDWRadii[32] = 4.280f; // Ge
    uffVDWRadii[33] = 4.230f; // As
    uffVDWRadii[34] = 4.205f; // Se
    uffVDWRadii[35] = 4.189f; // Br
    uffVDWRadii[36] = 4.141f; // Kr
    uffVDWRadii[37] = 4.114f; // Rb
    uffVDWRadii[38] = 3.641f; // Sr
    uffVDWRadii[39] = 3.345f; // Y
    uffVDWRadii[40] = 3.124f; // Zr
    uffVDWRadii[41] = 3.165f; // Nb
    uffVDWRadii[42] = 3.052f; // Mo
    uffVDWRadii[43] = 2.998f; // Tc
    uffVDWRadii[44] = 2.963f; // Ru
    uffVDWRadii[45] = 2.929f; // Rh
    uffVDWRadii[46] = 2.899f; // Pd
    uffVDWRadii[47] = 3.148f; // Ag
    uffVDWRadii[48] = 2.848f; // Cd
    uffVDWRadii[49] = 4.463f; // In
    uffVDWRadii[50] = 4.392f; // Sn
    uffVDWRadii[51] = 4.420f; // Sb
    uffVDWRadii[52] = 4.470f; // Te
    uffVDWRadii[53] = 4.500f; // I
    uffVDWRadii[54] = 4.404f; // Xe
    uffVDWRadii[55] = 4.517f; // Cs
    uffVDWRadii[56] = 3.703f; // Ba
    uffVDWRadii[57] = 3.522f; // La
    uffVDWRadii[58] = 3.556f; // Ce
    uffVDWRadii[59] = 3.606f; // Pr
    uffVDWRadii[60] = 3.575f; // Nd
    uffVDWRadii[61] = 3.547f; // Pm
    uffVDWRadii[62] = 3.520f; // Sm
    uffVDWRadii[63] = 3.493f; // Eu
    uffVDWRadii[64] = 3.368f; // Gd
    uffVDWRadii[65] = 3.451f; // Tb
    uffVDWRadii[66] = 3.428f; // Dy
    uffVDWRadii[67] = 3.409f; // Ho
    uffVDWRadii[68] = 3.391f; // Er
    uffVDWRadii[69] = 3.374f; // Tm
    uffVDWRadii[70] = 3.355f; // Yb
    uffVDWRadii[71] = 3.640f; // Lu
    uffVDWRadii[72] = 3.141f; // Hf
    uffVDWRadii[73] = 3.170f; // Ta
    uffVDWRadii[74] = 3.069f; // W
    uffVDWRadii[75] = 2.954f; // Re
    uffVDWRadii[76] = 3.120f; // Os
    uffVDWRadii[77] = 2.840f; // Ir
    uffVDWRadii[78] = 2.754f; // Pt
    uffVDWRadii[79] = 3.293f; // Au
    uffVDWRadii[80] = 2.705f; // Hg
    uffVDWRadii[81] = 4.347f; // Tl
    uffVDWRadii[82] = 4.297f; // Pb
    uffVDWRadii[83] = 4.370f; // Bi
    uffVDWRadii[84] = 4.709f; // Po
    uffVDWRadii[85] = 4.750f; // At
    uffVDWRadii[86] = 4.765f; // Rn
    uffVDWRadii[87] = 4.900f; // Fr
    uffVDWRadii[88] = 3.677f; // Ra
    uffVDWRadii[89] = 3.478f; // Ac
    uffVDWRadii[90] = 3.396f; // Th
    uffVDWRadii[91] = 3.424f; // Pa
    uffVDWRadii[92] = 3.395f; // U
    uffVDWRadii[93] = 3.424f; // Np
    uffVDWRadii[94] = 3.424f; // Pu
    uffVDWRadii[95] = 3.381f; // Am
    uffVDWRadii[96] = 3.326f; // Cm
    uffVDWRadii[97] = 3.339f; // Bk
    uffVDWRadii[98] = 3.313f; // Cf
    uffVDWRadii[99] = 3.299f; // Es
    uffVDWRadii[100] = 3.286f; // Fm
    uffVDWRadii[101] = 3.274f; // Md
    uffVDWRadii[102] = 3.248f; // No
    uffVDWRadii[103] = 3.236f; // Lr --- Original table is up to here...
    uffVDWRadii[104] = 2.00f; // Db
    uffVDWRadii[105] = 2.00f; // Jl
    uffVDWRadii[106] = 2.00f; // Rf
    uffVDWRadii[107] = 2.00f; // Bh
    uffVDWRadii[108] = 2.00f; // Hn
    uffVDWRadii[109] = 2.00f; // Mt

    // --- Taken from JACS, 114(1992), 10026. In the case of several values the first was taken
    uffD[0] = 0.0f;
    uffD[1] = 0.044f; // H
    uffD[2] = 0.056f; // He
    uffD[3] = 0.025f; // Li
    uffD[4] = 0.085f; // Be
    uffD[5] = 0.180f; // B
    uffD[6] = 0.105f; // C
    uffD[7] = 0.069f; // N
    uffD[8] = 0.060f; // O
    uffD[9] = 0.050f; // F
    uffD[10] = 0.042f; // Ne
    uffD[11] = 0.030f; // Na
    uffD[12] = 0.111f; // Mg
    uffD[13] = 0.505f; // Al
    uffD[14] = 0.402f; // Si
    uffD[15] = 0.305f; // P
    uffD[16] = 0.274f; // S
    uffD[17] = 0.227f; // Cl
    uffD[18] = 0.185f; // Ar
    uffD[19] = 0.035f; // K
    uffD[20] = 0.238f; // Ca
    uffD[21] = 0.019f; // Sc
    uffD[22] = 0.017f; // Ti
    uffD[23] = 0.016f; // V
    uffD[24] = 0.015f; // Cr
    uffD[25] = 0.013f; // Mn
    uffD[26] = 0.013f; // Fe
    uffD[27] = 0.014f; // Co
    uffD[28] = 0.015f; // Ni
    uffD[29] = 0.005f; // Cu
    uffD[30] = 0.124f; // Zn
    uffD[31] = 0.405f; // Ga
    uffD[32] = 0.379f; // Ge
    uffD[33] = 0.309f; // As
    uffD[34] = 0.291f; // Se
    uffD[35] = 0.251f; // Br
    uffD[36] = 0.220f; // Kr
    uffD[37] = 0.040f; // Rb
    uffD[38] = 0.235f; // Sr
    uffD[39] = 0.072f; // Y
    uffD[40] = 0.069f; // Zr
    uffD[41] = 0.059f; // Nb
    uffD[42] = 0.056f; // Mo
    uffD[43] = 0.048f; // Tc
    uffD[44] = 0.056f; // Ru
    uffD[45] = 0.053f; // Rh
    uffD[46] = 0.048f; // Pd
    uffD[47] = 0.036f; // Ag
    uffD[48] = 0.228f; // Cd
    uffD[49] = 0.599f; // In
    uffD[50] = 0.567f; // Sn
    uffD[51] = 0.449f; // Sb
    uffD[52] = 0.398f; // Te
    uffD[53] = 0.339f; // I
    uffD[54] = 0.332f; // Xe
    uffD[55] = 0.045f; // Cs
    uffD[56] = 0.364f; // Ba
    uffD[57] = 0.017f; // La
    uffD[58] = 0.013f; // Ce
    uffD[59] = 0.010f; // Pr
    uffD[60] = 0.010f; // Nd
    uffD[61] = 0.009f; // Pm
    uffD[62] = 0.008f; // Sm
    uffD[63] = 0.008f; // Eu
    uffD[64] = 0.009f; // Gd
    uffD[65] = 0.007f; // Tb
    uffD[66] = 0.007f; // Dy
    uffD[67] = 0.007f; // Ho
    uffD[68] = 0.007f; // Er
    uffD[69] = 0.006f; // Tm
    uffD[70] = 0.228f; // Yb
    uffD[71] = 0.041f; // Lu
    uffD[72] = 0.072f; // Hf
    uffD[73] = 0.081f; // Ta
    uffD[74] = 0.067f; // W
    uffD[75] = 0.066f; // Re
    uffD[76] = 0.037f; // Os
    uffD[77] = 0.073f; // Ir
    uffD[78] = 0.080f; // Pt
    uffD[79] = 0.039f; // Au
    uffD[80] = 0.385f; // Hg
    uffD[81] = 0.680f; // Tl
    uffD[82] = 0.663f; // Pb
    uffD[83] = 0.518f; // Bi
    uffD[84] = 0.325f; // Po
    uffD[85] = 0.284f; // At
    uffD[86] = 0.248f; // Rn
    uffD[87] = 0.050f; // Fr
    uffD[88] = 0.404f; // Ra
    uffD[89] = 0.033f; // Ac
    uffD[90] = 0.026f; // Th
    uffD[91] = 0.022f; // Pa
    uffD[92] = 0.022f; // U
    uffD[93] = 0.019f; // Np
    uffD[94] = 0.016f; // Pu
    uffD[95] = 0.014f; // Am
    uffD[96] = 0.013f; // Cm
    uffD[97] = 0.013f; // Bk
    uffD[98] = 0.013f; // Cf
    uffD[99] = 0.012f; // Es
    uffD[100] = 0.012f; // Fm
    uffD[101] = 0.011f; // Md
    uffD[102] = 0.011f; // No
    uffD[103] = 0.011f; // Lr --- Original table is up to here...
    uffD[104] = 0.011f; // Db
    uffD[105] = 0.011f; // Jl
    uffD[106] = 0.011f; // Rf
    uffD[107] = 0.011f; // Bh
    uffD[108] = 0.011f; // Hn
    uffD[109] = 0.011f; // Mt

  }

  // Methods

  public static int getAtomicNumber(String elem) {
    if (elem.length() == 0) {
      return 0;
    }
    for (int i = 1; i < elementSymbol.length; i++) { /// !!! To do more elegant
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return i;
      }
    }
    return 0;
  }

  public static int checkAtomicSymbol(String elem) throws
      IllegalArgumentException {
    if (elem.length() == 0) {
      throw new IllegalArgumentException(
          "checkAtomicSymbol: atom symbol is empty");
    }

    for (int i = 1; i < elementSymbol.length; i++) {
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return i;
      }
    }
    throw new IllegalArgumentException("Unknown atom symbol: " + elem);
  }

  /**
   *
   * @param elem String
   * @return float
   */
  public static float getAtomicWeight(String elem) {
    if (elem.length() == 0) {
      return 0;
    }
    for (int i = 1; i < elementSymbol.length; i++) { /// !!! To do more elegant
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return atomicWeight[i];
      }
    }
    return 0;
  }

  /**
   *
   * @param element int
   * @return float
   */
  public static float getAtomicWeight(int element) {
    if (element < 1 || element >= elementSymbol.length) {
      return 0;
    }
    else {
      return atomicWeight[element];
    }
  }

  public static String getElementSymbol(int element) {
    if (element < 1 || element >= elementSymbol.length) {
      return elementSymbol[0];
    }
    else {
      return elementSymbol[element];
    }
  }

  public static String getElementName(int element) {
    if (element < 1 || element >= elementName.length) {
      return elementName[0];
    }
    else {
      return elementName[element];
    }
  }

  public static float getCovalentRadius(int elem) {
    if (elem < 0 || elem > covalentRadii.length - 1) {
      return 0.0f;
    }
    return covalentRadii[elem];
  }

  /**
   * Returns van-der-Waals radius of element (from Bondi, J.Phys.Chem., 68, 441, 1964)
   * @param elem int
   * @return float
   */
  public static float getVanDerWaalsRadius(int elem) {
    if (elem < 0 || elem > vanderwaalsRadii.length - 1) {
      return 0.0f;
    }
    return vanderwaalsRadii[elem];
  }

  public static float getCovalentRadius(String elem) {
    if (elem.length() == 0) {
      return 0.0f;
    }
    for (int i = 1; i < elementSymbol.length; i++) { /// !!! To do more elegant
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return covalentRadii[i];
      }
    }
    return 0.0f;
  }

  /**
   * Returns van-der-Waals radius of element (from Bondi, J.Phys.Chem., 68, 441, 1964)
   * @param elem String
   * @return float
   */
  public static float getVanDerWaalsRadius(String elem) {
    if (elem.length() == 0) {
      return 0.0f;
    }
    for (int i = 1; i < elementSymbol.length; i++) { /// !!! To do more elegant
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return vanderwaalsRadii[i];
      }
    }
    return 0.0f;
  }

  public static float getVDWWellDepth(String elem) {
    if (elem.length() == 0) {
      return 0.0f;
    }
    for (int i = 1; i < elementSymbol.length; i++) { /// !!! To do more elegant
      if (elem.compareToIgnoreCase(elementSymbol[i]) == 0) {
        return uffD[i];
      }
    }
    return 0.0f;
  }

  public static float getUFFWellDepth(int elem) {
    if (elem < 0 || elem > uffD.length - 1) {
      return 0.0f;
    }
    return uffD[elem];
  }

  public static float getUFFDistance(int elem) {
    if (elem < 0 || elem > uffVDWRadii.length - 1) {
      return 0.0f;
    }
    return uffVDWRadii[elem];
  }

  public static String[] getAllElements() {
    return elementSymbol;
  }

  public static int getNumberOfElements() {
    return numberOfElements;
  }

  public static float guessCovalentBondLength(int elem1, int elem2) {
    if (elem1 < 1 || elem2 < 1) {
      return 0;
    }
    return (float) Math.sqrt(getCovalentRadius(elem1) * getCovalentRadius(elem2));
  }

}
